[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

C20H26ClN3O5S — CID 54526349

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCSc1cc2nc(NC(C)C)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2cc1Cl
InChIInChI=1S/C20H26ClN3O5S/c1-9(2)22-20-23-14-8-16(30-6)13(21)7-15(14)24(20)19-18(29-12(5)26)17(10(3)27-19)28-11(4)25/h7-10,17-19H,1-6H3,(H,22,23)/t10-,17-,18-,19-/m1/s1
InChIKeyYTJLJDZHMFLZAF-DFCBCIQPSA-N
MW455.96 g/mol
LogP4.01
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54526349) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID54526349
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCSc1cc2nc(NC(C)C)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2cc1Cl
InChIInChI=1S/C20H26ClN3O5S/c1-9(2)22-20-23-14-8-16(30-6)13(21)7-15(14)24(20)19-18(29-12(5)26)17(10(3)27-19)28-11(4)25/h7-10,17-19H,1-6H3,(H,22,23)/t10-,17-,18-,19-/m1/s1
InChIKeyYTJLJDZHMFLZAF-DFCBCIQPSA-N
XLogP4.01
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (CID 54526349) is [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is CSc1cc2nc(NC(C)C)n([C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2cc1Cl.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is YTJLJDZHMFLZAF-DFCBCIQPSA-N. The full InChI is InChI=1S/C20H26ClN3O5S/c1-9(2)22-20-23-14-8-16(30-6)13(21)7-15(14)24(20)19-18(29-12(5)26)17(10(3)27-19)28-11(4)25/h7-10,17-19H,1-6H3,(H,22,23)/t10-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 455.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[6-chloro-5-methylsulfanyl-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54526349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).